Mol:FL3FACCS0062
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 43 47 0 0 0 0 0 0 0 0999 V2000 | + | 43 47 0 0 0 0 0 0 0 0999 V2000 |
| − | 2.1288 -1.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1288 -1.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4144 -0.6142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4144 -0.6142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6999 -1.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6999 -1.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6999 -1.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6999 -1.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4144 -2.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4144 -2.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | -0.0146 -2.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0146 -2.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4144 -2.8363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4144 -2.8363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9302 -0.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9302 -0.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6447 -0.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6447 -0.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.3591 -0.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3591 -0.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.3591 0.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3591 0.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6447 0.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6447 0.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9302 0.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9302 0.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 5.0207 -0.9460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.0207 -0.9460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | -0.8271 1.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8271 1.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4129 0.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4129 0.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4202 0.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4202 0.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1588 0.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1588 0.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2554 1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2554 1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2675 1.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2675 1.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8426 2.4803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8426 2.4803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8271 2.1152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8271 2.1152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4659 2.2477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4659 2.2477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9853 0.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9853 0.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5687 1.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5687 1.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9772 2.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9772 2.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8022 2.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8022 2.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.2187 1.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2187 1.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8102 0.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8102 0.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.2262 0.1783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2262 0.1783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | -1.3289 2.3035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3289 2.3035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3369 0.8765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3369 0.8765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 6 1 0 0 0 0 | + | 5 6 1 0 0 0 0 |
| − | 6 1 2 0 0 0 0 | + | 6 1 2 0 0 0 0 |
| − | 3 7 1 0 0 0 0 | + | 3 7 1 0 0 0 0 |
| − | 7 8 2 0 0 0 0 | + | 7 8 2 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 9 10 2 0 0 0 0 | + | 9 10 2 0 0 0 0 |
| − | 10 4 1 0 0 0 0 | + | 10 4 1 0 0 0 0 |
| − | 5 11 2 0 0 0 0 | + | 5 11 2 0 0 0 0 |
| − | 1 12 1 0 0 0 0 | + | 1 12 1 0 0 0 0 |
| − | 12 13 2 0 0 0 0 | + | 12 13 2 0 0 0 0 |
| − | 13 14 1 0 0 0 0 | + | 13 14 1 0 0 0 0 |
| − | 14 15 2 0 0 0 0 | + | 14 15 2 0 0 0 0 |
| − | 15 16 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
| − | 16 17 2 0 0 0 0 | + | 16 17 2 0 0 0 0 |
| − | 17 12 1 0 0 0 0 | + | 17 12 1 0 0 0 0 |
| − | 15 18 1 0 0 0 0 | + | 15 18 1 0 0 0 0 |
| − | 10 19 1 0 0 0 0 | + | 10 19 1 0 0 0 0 |
| − | 8 20 1 0 0 0 0 | + | 8 20 1 0 0 0 0 |
| − | 14 21 1 0 0 0 0 | + | 14 21 1 0 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 25 24 1 1 0 0 0 | + | 25 24 1 1 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 22 1 0 0 0 0 | + | 27 22 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 22 29 1 0 0 0 0 | + | 22 29 1 0 0 0 0 |
| − | 23 30 1 0 0 0 0 | + | 23 30 1 0 0 0 0 |
| − | 31 28 1 0 0 0 0 | + | 31 28 1 0 0 0 0 |
| − | 7 25 1 0 0 0 0 | + | 7 25 1 0 0 0 0 |
| − | 32 33 2 0 0 0 0 | + | 32 33 2 0 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
| − | 34 35 2 0 0 0 0 | + | 34 35 2 0 0 0 0 |
| − | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
| − | 36 37 2 0 0 0 0 | + | 36 37 2 0 0 0 0 |
| − | 37 32 1 0 0 0 0 | + | 37 32 1 0 0 0 0 |
| − | 37 38 1 0 0 0 0 | + | 37 38 1 0 0 0 0 |
| − | 36 39 1 0 0 0 0 | + | 36 39 1 0 0 0 0 |
| − | 35 40 1 0 0 0 0 | + | 35 40 1 0 0 0 0 |
| − | 33 41 1 0 0 0 0 | + | 33 41 1 0 0 0 0 |
| − | 41 42 2 0 0 0 0 | + | 41 42 2 0 0 0 0 |
| − | 41 43 1 0 0 0 0 | + | 41 43 1 0 0 0 0 |
| − | 43 24 1 0 0 0 0 | + | 43 24 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FACCS0062 | + | ID FL3FACCS0062 |
| − | KNApSAcK_ID C00014104 | + | KNApSAcK_ID C00014104 |
| − | NAME Orientin 2''-O-gallate | + | NAME Orientin 2''-O-gallate |
| − | CAS_RN 438000-12-5 | + | CAS_RN 438000-12-5 |
| − | FORMULA C28H24O15 | + | FORMULA C28H24O15 |
| − | EXACTMASS 600.111520098 | + | EXACTMASS 600.111520098 |
| − | AVERAGEMASS 600.48116 | + | AVERAGEMASS 600.48116 |
| − | SMILES c(c1)(C(O5)=CC(=O)c(c52)c(cc(O)c(C(O4)C(C(O)C(O)C4CO)OC(=O)c(c3)cc(O)c(O)c3O)2)O)cc(O)c(c1)O | + | SMILES c(c1)(C(O5)=CC(=O)c(c52)c(cc(O)c(C(O4)C(C(O)C(O)C4CO)OC(=O)c(c3)cc(O)c(O)c3O)2)O)cc(O)c(c1)O |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
43 47 0 0 0 0 0 0 0 0999 V2000
2.1288 -1.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4144 -0.6142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6999 -1.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6999 -1.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4144 -2.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1288 -1.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0146 -0.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7291 -1.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7291 -1.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0146 -2.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4144 -2.8363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9302 -0.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6447 -0.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3591 -0.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3591 0.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6447 0.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9302 0.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0426 0.6555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0146 -3.0342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4195 -0.6281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0207 -0.9460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2482 2.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8271 1.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4129 0.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4202 0.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1588 0.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2554 1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2675 1.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8426 2.4803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8271 2.1152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4659 2.2477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9853 0.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5687 1.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9772 2.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8022 2.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2187 1.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8102 0.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2262 0.1783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0426 1.6109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2101 3.0342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7449 1.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3289 2.3035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3369 0.8765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 1 2 0 0 0 0
3 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 4 1 0 0 0 0
5 11 2 0 0 0 0
1 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 12 1 0 0 0 0
15 18 1 0 0 0 0
10 19 1 0 0 0 0
8 20 1 0 0 0 0
14 21 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
27 28 1 0 0 0 0
22 29 1 0 0 0 0
23 30 1 0 0 0 0
31 28 1 0 0 0 0
7 25 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 32 1 0 0 0 0
37 38 1 0 0 0 0
36 39 1 0 0 0 0
35 40 1 0 0 0 0
33 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 24 1 0 0 0 0
S SKP 8
ID FL3FACCS0062
KNApSAcK_ID C00014104
NAME Orientin 2''-O-gallate
CAS_RN 438000-12-5
FORMULA C28H24O15
EXACTMASS 600.111520098
AVERAGEMASS 600.48116
SMILES c(c1)(C(O5)=CC(=O)c(c52)c(cc(O)c(C(O4)C(C(O)C(O)C4CO)OC(=O)c(c3)cc(O)c(O)c3O)2)O)cc(O)c(c1)O
M END
